1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-(4-fluorophenyl)piperidin-3-amine

• ChemBase编号: 766823
• 分子式: C18H25FN4
• 平均质量: 316.4163032
• 单一同位素质量: 316.20632504
• SMILES: c1(c(n(nc1)CC)C)CN1CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: CCn1ncc(c1C)CN1CCCC(C1)Nc1ccc(cc1)F
• InChI: InChI=1S/C18H25FN4/c1-3-23-14(2)15(11-20-23)12-22-10-4-5-18(13-22)21-17-8-6-16(19)7-9-17/h6-9,11,18,21H,3-5,10,12-13H2,1-2H3
• InChIKey: NUYWWKHTMGNPJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-(4-fluorophenyl)piperidin-3-amine
• IUPAC传统名: 1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]-N-(4-fluorophenyl)piperidin-3-amine
• 别名: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-(4-fluorophenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.05042385
• LogD (pH = 7.4): 1.8214188
• Log P: 2.7816374
• 摩尔折射率: 105.1128 cm^3
• 极化性: 34.729664 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.49
• LOG S: -4.08
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 4